RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0139102
RefMet name	Carboxyphosphamide
Systematic name	3-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxypropanoic acid
Synonyms	PubChem Synonyms
Exact mass	292.014649 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C7H15Cl2N2O4P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	67711 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C7H15Cl2N2O4P/c8-2-4-11(5-3-9)16(10,14)15-6-1-7(12)13/h1-6H2,(H2,10,14)(H,12,13)
InChIKey	QLAKAJLYYGOZQL-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(COP(=O)(N)N(CCCl)CCCl)C(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic nitrogen compounds
Main Class	Organonitrogen compounds
Sub Class	Nitrogen mustard compounds
Distribution of Carboxyphosphamide in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Carboxyphosphamide
External Links
Pubchem CID	31515
ChEBI ID	3410
KEGG ID	C07646
HMDB ID	HMDB0060449
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Carboxyphosphamide

Rxn ID	KEGG Reaction	Enzyme
R08282	Aldophosphamide + NAD+ + H2O <=> Carboxyphosphamide + NADH + H+	carboxyphosphamide:NAD+ oxidoreductase
R08283	Aldophosphamide + NADP+ + H2O <=> Carboxyphosphamide + NADPH + H+	carboxyphosphamide:NADP+ oxidoreductase

Table of KEGG human pathways containing Carboxyphosphamide

Pathway ID	Human Pathway	# of reactions
hsa00982	Drug metabolism - cytochrome P450	2